2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide

C32H54N4O7 — CID 162815504

IUPAC2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
SMILESC=C1C=CC(=O)N(C)CC(=O)NC(C(O)C(N)=O)C(=O)OC(C(C)CCCCCCCCCCCCCC)C(C)C(=O)N1
InChIInChI=1S/C32H54N4O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)29-24(4)31(41)34-23(3)19-20-26(38)36(5)21-25(37)35-27(32(42)43-29)28(39)30(33)40/h19-20,22,24,27-29,39H,3,6-18,21H2,1-2,4-5H3,(H2,33,40)(H,34,41)(H,35,37)
InChIKeyPBEXJPQHKMRLOS-UHFFFAOYSA-N
MW606.81 g/mol
LogP3.25
Rot. Bonds16

About 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide

2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide (PubChem CID 162815504) has the molecular formula C32H54N4O7 and a molecular weight of 606.81 g/mol. Its IUPAC name is 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide.

Molecular Properties

Compound Name2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
PubChem CID162815504
Molecular FormulaC32H54N4O7
Molecular Weight606.81 g/mol
Exact Mass606.40
IUPAC Name2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
SMILESC=C1C=CC(=O)N(C)CC(=O)NC(C(O)C(N)=O)C(=O)OC(C(C)CCCCCCCCCCCCCC)C(C)C(=O)N1
InChIInChI=1S/C32H54N4O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)29-24(4)31(41)34-23(3)19-20-26(38)36(5)21-25(37)35-27(32(42)43-29)28(39)30(33)40/h19-20,22,24,27-29,39H,3,6-18,21H2,1-2,4-5H3,(H2,33,40)(H,34,41)(H,35,37)
InChIKeyPBEXJPQHKMRLOS-UHFFFAOYSA-N
XLogP3.25
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide
CID 135029671
methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate
CID 127032052
(3S,6S,9S,12R,13S)-13-[(2S)-dodecan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 124823253
(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone
CID 162930843
(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone
CID 139583249
trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 10627338
(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide
CID 10941926
3-butan-2-yl-1-pentylpiperazine-2,5-dione
CID 64881502
1-(3,4-dimethyl-5-methylideneoxolan-2-yl)-2-methyloctadecan-1-ol
CID 123485185
3-[3-butan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-6-[(4-methylphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-22-tridecan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
CID 162851362
[13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-(1-sulfooxyethyl)-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate
CID 85254467
1-(9,10-dimethyloctadecyl)pyrrole-2,5-dione
CID 129182834

Frequently Asked Questions

What is the IUPAC name of 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide?
The IUPAC name of 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide (CID 162815504) is 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide.
What is the SMILES notation for 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide?
The canonical SMILES for 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide is C=C1C=CC(=O)N(C)CC(=O)NC(C(O)C(N)=O)C(=O)OC(C(C)CCCCCCCCCCCCCC)C(C)C(=O)N1.
What is the InChIKey of 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide?
The InChIKey is PBEXJPQHKMRLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)29-24(4)31(41)34-23(3)19-20-26(38)36(5)21-25(37)35-27(32(42)43-29)28(39)30(33)40/h19-20,22,24,27-29,39H,3,6-18,21H2,1-2,4-5H3,(H2,33,40)(H,34,41)(H,35,37).
What are the key properties of 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide?
2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide has a molecular weight of 606.81 g/mol, XLogP of 3.25, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide is sourced from PubChem (CID 162815504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).